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{
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"results": [
{
"id": "mp-1204588",
"created_at": "2022-09-04T14:46:58.803543Z",
"structure_string": "Cs4 Na4 Mo4 O24\n1.0\n7.014525 0.000000 0.000000\n0.000000 7.860986 0.000000\n0.000000 0.000000 12.978410\nCs Na Mo O\n4 4 4 24\ndirect\n0.044283 0.843689 0.351748 Cs\n0.455717 0.156311 0.851748 Cs\n0.544283 0.656311 0.648252 Cs\n0.955717 0.343689 0.148252 Cs\n0.628419 0.719370 0.012067 Na\n0.871581 0.280630 0.512067 Na\n0.128419 0.780630 0.987933 Na\n0.371581 0.219370 0.487933 Na\n0.550555 0.586356 0.352732 Mo\n0.949445 0.413644 0.852732 Mo\n0.050555 0.913644 0.647268 Mo\n0.449445 0.086356 0.147268 Mo\n0.603677 0.423592 0.446767 O\n0.896323 0.576408 0.946767 O\n0.103677 0.076408 0.553233 O\n0.396323 0.923592 0.053233 O\n0.748032 0.603582 0.265527 O\n0.751968 0.396418 0.765527 O\n0.248032 0.896418 0.734473 O\n0.251968 0.103582 0.234473 O\n0.526014 0.780940 0.422436 O\n0.973986 0.219060 0.922436 O\n0.026014 0.719060 0.577564 O\n0.473986 0.280940 0.077564 O\n0.326469 0.543565 0.285946 O\n0.173531 0.456435 0.785946 O\n0.826469 0.956435 0.714054 O\n0.673531 0.043565 0.214054 O\n0.861404 0.936989 0.906267 O\n0.638596 0.063011 0.406267 O\n0.361404 0.563011 0.093733 O\n0.138596 0.436989 0.593733 O\n0.836699 0.815720 0.144893 O\n0.663301 0.184280 0.644893 O\n0.336699 0.684280 0.855107 O\n0.163301 0.315720 0.355107 O\n",
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"updated_at": "2021-11-28T01:37:47.298000Z",
"spacegroup": 19
},
{
"id": "mp-1208045",
"created_at": "2022-09-04T14:47:00.022705Z",
"structure_string": "Tl4 Fe4 S8 O32\n1.0\n-7.762878 4.481864 -0.000385\n5.175465 8.964097 -0.000024\n-0.000478 0.000302 -8.353200\nTl Fe S O\n4 4 8 32\ndirect\n0.999876 0.499697 0.499903 Tl\n0.500031 0.749709 0.499954 Tl\n0.000054 0.999477 0.499873 Tl\n0.500042 0.249661 0.499896 Tl\n0.999991 0.500168 0.999978 Fe\n0.500008 0.249777 0.999928 Fe\n0.500119 0.749732 0.000177 Fe\n0.999975 0.000322 0.999845 Fe\n0.166549 0.250087 0.793560 S\n0.666599 0.500010 0.793548 S\n0.166587 0.750009 0.793664 S\n0.666519 0.999997 0.793602 S\n0.333371 0.499971 0.206522 S\n0.833537 0.750038 0.206396 S\n0.333409 0.000038 0.206395 S\n0.833443 0.250071 0.206379 S\n0.166882 0.249942 0.618451 O\n0.666776 0.499978 0.618424 O\n0.166941 0.749783 0.618535 O\n0.666644 0.999870 0.618479 O\n0.333204 0.499841 0.381649 O\n0.833225 0.749832 0.381519 O\n0.333220 0.999978 0.381531 O\n0.833021 0.249833 0.381494 O\n0.094817 0.129529 0.853448 O\n0.594743 0.379652 0.853531 O\n0.094799 0.629493 0.853593 O\n0.594758 0.879660 0.853738 O\n0.081521 0.363982 0.853223 O\n0.581927 0.614143 0.853370 O\n0.081552 0.863965 0.853192 O\n0.581826 0.114154 0.853324 O\n0.405128 0.379592 0.146456 O\n0.905160 0.629485 0.146423 O\n0.405209 0.879660 0.146390 O\n0.905136 0.129524 0.146409 O\n0.322719 0.256619 0.853923 O\n0.822867 0.506586 0.853650 O\n0.322746 0.756507 0.854068 O\n0.822811 0.006703 0.853643 O\n0.418191 0.614094 0.146830 O\n0.918499 0.863965 0.146751 O\n0.418187 0.114150 0.146671 O\n0.918533 0.363996 0.146879 O\n0.177104 0.506694 0.146428 O\n0.677292 0.756576 0.146146 O\n0.177160 0.006748 0.146245 O\n0.677290 0.256703 0.145971 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Tl",
"Fe",
"S",
"O"
],
"chemical_system": "Fe-O-S-Tl",
"density": 3.876735053887307,
"density_atomic": 0.06193274293260518,
"volume": 775.034298936724,
"volume_molar": 9.723678420885147,
"formula_full": "Tl4 Fe4 S8 O32",
"formula_reduced": "TlFe(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -320.79939772,
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"band_gap": 2.071,
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"updated_at": "2021-11-28T01:37:50.807000Z",
"spacegroup": 150
},
{
"id": "mp-1041178",
"created_at": "2022-09-04T14:46:55.990003Z",
"structure_string": "Mg4 Cu8 Sn8 O32\n1.0\n6.234858 0.000000 0.005728\n0.000000 8.726272 0.000000\n0.124232 0.000000 12.188446\nMg Cu Sn O\n4 8 8 32\ndirect\n0.101463 0.150981 0.031562 Mg\n0.898537 0.849019 0.968438 Mg\n0.898537 0.650981 0.468438 Mg\n0.101463 0.349019 0.531562 Mg\n0.754211 0.189182 0.837175 Cu\n0.372297 0.072206 0.608107 Cu\n0.627703 0.927794 0.391893 Cu\n0.245789 0.810818 0.162825 Cu\n0.754211 0.310818 0.337175 Cu\n0.372297 0.427794 0.108107 Cu\n0.245789 0.689182 0.662825 Cu\n0.627703 0.572206 0.891893 Cu\n0.094591 0.452424 0.840475 Sn\n0.094591 0.047576 0.340475 Sn\n0.567842 0.069575 0.147652 Sn\n0.905409 0.952424 0.659525 Sn\n0.432158 0.930425 0.852348 Sn\n0.432158 0.569575 0.352348 Sn\n0.567842 0.430425 0.647652 Sn\n0.905409 0.547576 0.159525 Sn\n0.032859 0.264806 0.376387 O\n0.650760 0.015549 0.575423 O\n0.196394 0.554572 0.459836 O\n0.803606 0.054572 0.040164 O\n0.032859 0.235194 0.876387 O\n0.967141 0.735194 0.623613 O\n0.084171 0.128130 0.605461 O\n0.525483 0.848034 0.192602 O\n0.525483 0.651966 0.692602 O\n0.280031 0.897092 0.700081 O\n0.719969 0.397092 0.799919 O\n0.474517 0.151966 0.807398 O\n0.915829 0.871870 0.394539 O\n0.799562 0.525667 0.318321 O\n0.417319 0.270961 0.557923 O\n0.417319 0.229039 0.057923 O\n0.200438 0.025667 0.181679 O\n0.474517 0.348034 0.307398 O\n0.200438 0.474333 0.681679 O\n0.803606 0.445428 0.540164 O\n0.650760 0.484451 0.075423 O\n0.719969 0.102908 0.299919 O\n0.967141 0.764806 0.123613 O\n0.084171 0.371870 0.105461 O\n0.196394 0.945428 0.959836 O\n0.582681 0.770961 0.942077 O\n0.349240 0.984451 0.424577 O\n0.349240 0.515549 0.924577 O\n0.915829 0.628130 0.894539 O\n0.582681 0.729039 0.442077 O\n0.280031 0.602908 0.200081 O\n0.799562 0.974333 0.818321 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Mg",
"Cu",
"Sn",
"O"
],
"chemical_system": "Cu-Mg-O-Sn",
"density": 5.176572042091203,
"density_atomic": 0.0784158329723738,
"volume": 663.1313859577288,
"volume_molar": 7.6797510550217885,
"formula_full": "Mg4 Cu8 Sn8 O32",
"formula_reduced": "MgCu2(SnO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -312.53699035,
"energy_per_atom": -6.0103267375,
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"energy_uncorrected": -290.55299035,
"band_gap": 0.3605999999999998,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.631000Z",
"spacegroup": 14
},
{
"id": "mp-1031311",
"created_at": "2022-09-04T14:46:58.814246Z",
"structure_string": "Mg6 Ti1 C1 O8\n1.0\n8.580093 0.000000 0.000000\n0.000000 4.254432 0.000000\n0.000000 0.000000 4.254432\nMg Ti C O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.247812 0.000000 0.500000 Mg\n0.752188 0.000000 0.500000 Mg\n0.247812 0.500000 0.000000 Mg\n0.752188 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 C\n0.248918 0.000000 0.000000 O\n0.751082 0.000000 0.000000 O\n0.256581 0.500000 0.500000 O\n0.743419 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
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"elements": [
"Mg",
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"C",
"O"
],
"chemical_system": "C-Mg-O-Ti",
"density": 3.5680744692265542,
"density_atomic": 0.10302551978191475,
"volume": 155.30132761153672,
"volume_molar": 5.84529034432218,
"formula_full": "Mg6 Ti1 C1 O8",
"formula_reduced": "Mg6TiCO8",
"formula_anonymous": "ABC6D8",
"energy": -104.15850324,
"energy_per_atom": -6.5099064525,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.957000Z",
"spacegroup": 123
},
{
"id": "mp-761162",
"created_at": "2022-09-04T14:46:39.050817Z",
"structure_string": "Li4 Mn6 O2 F12\n1.0\n-1.611762 5.955780 0.342471\n3.707968 -2.172755 7.094912\n6.642712 0.874971 -0.255170\nLi Mn O F\n4 6 2 12\ndirect\n0.694679 0.481960 0.858446 Li\n0.306025 0.518212 0.142671 Li\n0.892042 0.066145 0.313895 Li\n0.107528 0.934451 0.685694 Li\n0.230061 0.660288 0.568421 Mn\n0.770288 0.338918 0.433245 Mn\n0.360323 0.067654 0.255841 Mn\n0.090087 0.227591 0.820274 Mn\n0.910883 0.772208 0.180609 Mn\n0.638341 0.932365 0.742373 Mn\n0.077226 0.867064 0.418415 O\n0.922613 0.133001 0.581305 O\n0.908377 0.441945 0.706253 F\n0.091720 0.557540 0.295785 F\n0.552307 0.873548 0.435697 F\n0.445705 0.126839 0.562019 F\n0.391674 0.452434 0.721799 F\n0.609325 0.547697 0.279701 F\n0.220078 0.996669 0.969882 F\n0.781247 0.003365 0.027246 F\n0.830495 0.731274 0.872530 F\n0.169018 0.268953 0.127471 F\n0.667692 0.277593 0.139839 F\n0.332265 0.722288 0.860588 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"F"
],
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"density": 3.4003031229241394,
"density_atomic": 0.07960363765716114,
"volume": 301.4937596616348,
"volume_molar": 7.565157745599895,
"formula_full": "Li4 Mn6 O2 F12",
"formula_reduced": "Li2Mn3OF6",
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"energy": -162.44450798000005,
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"total_magnetization": 1.67e-05,
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"updated_at": "2021-11-28T01:37:42.385000Z",
"spacegroup": 2
},
{
"id": "mp-780780",
"created_at": "2022-09-04T14:46:41.192038Z",
"structure_string": "Li4 Mn12 P12 O44\n1.0\n9.846012 0.000000 0.000000\n0.000000 10.126800 0.000000\n0.000000 5.691827 9.114671\nLi Mn P O\n4 12 12 44\ndirect\n0.804742 0.349986 0.115204 Li\n0.695258 0.349986 0.615204 Li\n0.304742 0.650014 0.384796 Li\n0.195258 0.650014 0.884796 Li\n0.882633 0.717182 0.651397 Mn\n0.639114 0.092560 0.390450 Mn\n0.364914 0.084021 0.229121 Mn\n0.382633 0.282818 0.848603 Mn\n0.864914 0.915979 0.270879 Mn\n0.860886 0.092560 0.890450 Mn\n0.139114 0.907440 0.109550 Mn\n0.135086 0.084021 0.729121 Mn\n0.617367 0.717182 0.151397 Mn\n0.635086 0.915979 0.770879 Mn\n0.360886 0.907440 0.609550 Mn\n0.117367 0.282818 0.348603 Mn\n0.564611 0.598886 0.760952 P\n0.064611 0.401114 0.739048 P\n0.069565 0.239817 0.059638 P\n0.654619 0.117250 0.057219 P\n0.154619 0.882750 0.442781 P\n0.430435 0.239817 0.559638 P\n0.569565 0.760183 0.440362 P\n0.845381 0.117250 0.557219 P\n0.345381 0.882750 0.942781 P\n0.930435 0.760183 0.940362 P\n0.935389 0.598886 0.260952 P\n0.435389 0.401114 0.239048 P\n0.211998 0.767620 0.596156 O\n0.716804 0.576588 0.787209 O\n0.530947 0.616995 0.600346 O\n0.470797 0.467169 0.863453 O\n0.478259 0.241468 0.264296 O\n0.010272 0.285158 0.163191 O\n0.970797 0.532831 0.636547 O\n0.030947 0.383005 0.899654 O\n0.216804 0.423412 0.712791 O\n0.212786 0.048822 0.396760 O\n0.223876 0.218219 0.059949 O\n0.716194 0.147960 0.175328 O\n0.711998 0.232380 0.903844 O\n0.497503 0.119754 0.057291 O\n0.498623 0.910553 0.417929 O\n0.998623 0.089447 0.082071 O\n0.021741 0.241468 0.764296 O\n0.997504 0.880246 0.442709 O\n0.489728 0.285158 0.663191 O\n0.216194 0.852040 0.324672 O\n0.287214 0.048822 0.896760 O\n0.276124 0.218219 0.559949 O\n0.723876 0.781781 0.440051 O\n0.712786 0.951178 0.103240 O\n0.783806 0.147960 0.675328 O\n0.510272 0.714842 0.336809 O\n0.002497 0.119754 0.557291 O\n0.978259 0.758532 0.235704 O\n0.001377 0.910553 0.917929 O\n0.501377 0.089447 0.582071 O\n0.502497 0.880246 0.942709 O\n0.288002 0.767620 0.096156 O\n0.283806 0.852040 0.824672 O\n0.776124 0.781781 0.940051 O\n0.787214 0.951178 0.603240 O\n0.783196 0.576588 0.287209 O\n0.969053 0.616995 0.100346 O\n0.029203 0.467169 0.363453 O\n0.989728 0.714842 0.836809 O\n0.521741 0.758532 0.735704 O\n0.529203 0.532831 0.136547 O\n0.469053 0.383005 0.399654 O\n0.283196 0.423412 0.212791 O\n0.788002 0.232380 0.403844 O\n",
"nsites": 72,
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"elements": [
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"P",
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],
"chemical_system": "Li-Mn-O-P",
"density": 3.2206891271332463,
"density_atomic": 0.07922439030400738,
"volume": 908.8110331138521,
"volume_molar": 7.601372174517554,
"formula_full": "Li4 Mn12 P12 O44",
"formula_reduced": "LiMn3P3O11",
"formula_anonymous": "AB3C3D11",
"energy": -583.49172606,
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"spacegroup": 14
},
{
"id": "mp-1352363",
"created_at": "2022-09-04T14:46:41.214984Z",
"structure_string": "Li3 Cu9 C9 O27\n1.0\n3.200357 0.000000 0.000000\n-0.683181 13.834498 0.000000\n-0.271769 -6.923229 12.179173\nLi Cu C O\n3 9 9 27\ndirect\n0.997589 0.178249 0.570428 Li\n0.988493 0.519937 0.896256 Li\n0.025381 0.873552 0.227438 Li\n0.489405 0.120898 0.109284 Cu\n0.498858 0.449105 0.738037 Cu\n0.552762 0.108989 0.429191 Cu\n0.423066 0.441124 0.129418 Cu\n0.510215 0.110641 0.799639 Cu\n0.486327 0.794521 0.466212 Cu\n0.471054 0.758391 0.799730 Cu\n0.566785 0.444943 0.441967 Cu\n0.509858 0.781980 0.089408 Cu\n0.001922 0.005403 0.332761 C\n0.462380 0.335059 0.982527 C\n0.535259 0.686569 0.329918 C\n0.994815 0.333703 0.336370 C\n0.983411 0.662427 0.670604 C\n0.007798 0.652189 0.009603 C\n0.989472 0.332891 0.652601 C\n0.488644 0.989957 0.681756 C\n0.021993 0.997323 0.004594 C\n0.072531 0.013023 0.088635 O\n0.829633 0.078532 0.242785 O\n0.074296 0.344317 0.737947 O\n0.054441 0.025403 0.415506 O\n0.489383 0.250466 0.969433 O\n0.420691 0.322996 0.077810 O\n0.523448 0.682251 0.422933 O\n0.475030 0.435286 0.895358 O\n0.485953 0.087162 0.591545 O\n0.505402 0.784392 0.237777 O\n0.918237 0.566817 0.676862 O\n0.971161 0.228505 0.411134 O\n0.927812 0.363693 0.233027 O\n0.062072 0.079460 0.905804 O\n0.077284 0.666267 0.760416 O\n0.964847 0.752740 0.576439 O\n0.967862 0.550204 0.022654 O\n0.857843 0.236529 0.666243 O\n0.086775 0.405416 0.367202 O\n0.116932 0.910582 0.345826 O\n0.899914 0.736774 0.916515 O\n0.031251 0.417000 0.554325 O\n0.160658 0.661850 0.091146 O\n0.511549 0.902569 0.673477 O\n0.579987 0.600904 0.321944 O\n0.466635 0.984335 0.775094 O\n0.931972 0.898597 0.020233 O\n",
"nsites": 48,
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"elements": [
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"Cu",
"C",
"O"
],
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